N-(2-cyano-3-nitrophenyl)pyrrolidine-1-sulfonamide

C11H12N4O4S — CID 169093521

IUPACN-(2-cyano-3-nitrophenyl)pyrrolidine-1-sulfonamide
SMILESN#Cc1c(NS(=O)(=O)N2CCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O4S/c12-8-9-10(4-3-5-11(9)15(16)17)13-20(18,19)14-6-1-2-7-14/h3-5,13H,1-2,6-7H2
InChIKeyCARLEMGRDDIUSZ-UHFFFAOYSA-N
MW296.31 g/mol
LogP1.22
Rot. Bonds4

About N-(2-cyano-3-nitrophenyl)pyrrolidine-1-sulfonamide

N-(2-cyano-3-nitrophenyl)pyrrolidine-1-sulfonamide (PubChem CID 169093521) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is N-(2-cyano-3-nitrophenyl)pyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN-(2-cyano-3-nitrophenyl)pyrrolidine-1-sulfonamide
PubChem CID169093521
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC NameN-(2-cyano-3-nitrophenyl)pyrrolidine-1-sulfonamide
SMILESN#Cc1c(NS(=O)(=O)N2CCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O4S/c12-8-9-10(4-3-5-11(9)15(16)17)13-20(18,19)14-6-1-2-7-14/h3-5,13H,1-2,6-7H2
InChIKeyCARLEMGRDDIUSZ-UHFFFAOYSA-N
XLogP1.22
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-2-cyanophenyl)pyrrolidine-1-sulfonamide
CID 43550792
4-nitro-2-(pyrrolidin-1-ylsulfonylamino)benzoic acid
CID 63110789
2-nitro-6-(pyrrolidin-1-ylmethoxy)benzonitrile
CID 174965906
2-cyano-3-nitrobenzenesulfonyl fluoride
CID 165459598
N-(4-cyanophenyl)piperidine-1-sulfonamide
CID 28785044
2-nitro-6-sulfanylbenzonitrile
CID 150896521
1-(2-chloro-6-nitrophenyl)sulfonylazepane
CID 47952505
N-(3-bromo-2-hydroxyphenyl)pyrrolidine-1-sulfonamide
CID 81494529
N-phenylpyrrolidine-1-sulfonamide
CID 45117555
N-(2-cyanophenyl)-4-methylpiperidine-1-sulfonamide
CID 28785025
2-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 997375
2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-6-nitrobenzonitrile
CID 96997803

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-nitrophenyl)pyrrolidine-1-sulfonamide?
The IUPAC name of N-(2-cyano-3-nitrophenyl)pyrrolidine-1-sulfonamide (CID 169093521) is N-(2-cyano-3-nitrophenyl)pyrrolidine-1-sulfonamide.
What is the SMILES notation for N-(2-cyano-3-nitrophenyl)pyrrolidine-1-sulfonamide?
The canonical SMILES for N-(2-cyano-3-nitrophenyl)pyrrolidine-1-sulfonamide is N#Cc1c(NS(=O)(=O)N2CCCC2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-cyano-3-nitrophenyl)pyrrolidine-1-sulfonamide?
The InChIKey is CARLEMGRDDIUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c12-8-9-10(4-3-5-11(9)15(16)17)13-20(18,19)14-6-1-2-7-14/h3-5,13H,1-2,6-7H2.
What are the key properties of N-(2-cyano-3-nitrophenyl)pyrrolidine-1-sulfonamide?
N-(2-cyano-3-nitrophenyl)pyrrolidine-1-sulfonamide has a molecular weight of 296.31 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-nitrophenyl)pyrrolidine-1-sulfonamide is sourced from PubChem (CID 169093521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).